ethyl 2-[(3-chloro-4-nitrobenzoyl)amino]propanoate

C12H13ClN2O5 — CID 82781155

IUPACethyl 2-[(3-chloro-4-nitrobenzoyl)amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C12H13ClN2O5/c1-3-20-12(17)7(2)14-11(16)8-4-5-10(15(18)19)9(13)6-8/h4-7H,3H2,1-2H3,(H,14,16)
InChIKeyQIWLQGVVHAEBSZ-UHFFFAOYSA-N
MW300.70 g/mol
LogP1.93
Rot. Bonds5

About ethyl 2-[(3-chloro-4-nitrobenzoyl)amino]propanoate

ethyl 2-[(3-chloro-4-nitrobenzoyl)amino]propanoate (PubChem CID 82781155) has the molecular formula C12H13ClN2O5 and a molecular weight of 300.70 g/mol. Its IUPAC name is ethyl 2-[(3-chloro-4-nitrobenzoyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[(3-chloro-4-nitrobenzoyl)amino]propanoate
PubChem CID82781155
Molecular FormulaC12H13ClN2O5
Molecular Weight300.70 g/mol
Exact Mass300.05
IUPAC Nameethyl 2-[(3-chloro-4-nitrobenzoyl)amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C12H13ClN2O5/c1-3-20-12(17)7(2)14-11(16)8-4-5-10(15(18)19)9(13)6-8/h4-7H,3H2,1-2H3,(H,14,16)
InChIKeyQIWLQGVVHAEBSZ-UHFFFAOYSA-N
XLogP1.93
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.70
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[1-(methylamino)-1-oxopropan-2-yl]-4-nitrobenzamide
CID 82780779
3-chloro-N-(1-hydroxybutan-2-yl)-4-nitrobenzamide
CID 82781095
3-chloro-N-(1,3-dihydroxypropan-2-yl)-4-nitrobenzamide
CID 82780451
cyanomethyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]propanoate
CID 8883668
2-[(3-chloro-4-nitrobenzoyl)amino]-2-methoxyacetic acid
CID 70432634
4-chloro-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 60630645
3-chloro-N-(1-cyclopentylethyl)-4-nitrobenzamide
CID 82780449
3-chloro-N-hexyl-4-nitrobenzamide
CID 82781291
3-methyl-4-nitro-N-[(2R)-pentan-2-yl]benzamide
CID 873806
ethyl 2-[(2-chloropyridine-4-carbonyl)amino]propanoate
CID 47368209
methyl 2-[(3,4-dichloro-5-nitrobenzoyl)amino]propanoate
CID 60654184
ethyl 2-[(2,6-difluoro-3-nitrobenzoyl)amino]propanoate
CID 79757786

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-chloro-4-nitrobenzoyl)amino]propanoate?
The IUPAC name of ethyl 2-[(3-chloro-4-nitrobenzoyl)amino]propanoate (CID 82781155) is ethyl 2-[(3-chloro-4-nitrobenzoyl)amino]propanoate.
What is the SMILES notation for ethyl 2-[(3-chloro-4-nitrobenzoyl)amino]propanoate?
The canonical SMILES for ethyl 2-[(3-chloro-4-nitrobenzoyl)amino]propanoate is CCOC(=O)C(C)NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of ethyl 2-[(3-chloro-4-nitrobenzoyl)amino]propanoate?
The InChIKey is QIWLQGVVHAEBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O5/c1-3-20-12(17)7(2)14-11(16)8-4-5-10(15(18)19)9(13)6-8/h4-7H,3H2,1-2H3,(H,14,16).
What are the key properties of ethyl 2-[(3-chloro-4-nitrobenzoyl)amino]propanoate?
ethyl 2-[(3-chloro-4-nitrobenzoyl)amino]propanoate has a molecular weight of 300.70 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-chloro-4-nitrobenzoyl)amino]propanoate is sourced from PubChem (CID 82781155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).